ethyl 1-benzoyl-3-bromoindole-2-carboxylate

C18H14BrNO3 — CID 68975642

IUPACethyl 1-benzoyl-3-bromoindole-2-carboxylate
SMILESCCOC(=O)c1c(Br)c2ccccc2n1C(=O)c1ccccc1
InChIInChI=1S/C18H14BrNO3/c1-2-23-18(22)16-15(19)13-10-6-7-11-14(13)20(16)17(21)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyHYGRBZYTFKUMKK-UHFFFAOYSA-N
MW372.22 g/mol
LogP4.27
Rot. Bonds3

About ethyl 1-benzoyl-3-bromoindole-2-carboxylate

ethyl 1-benzoyl-3-bromoindole-2-carboxylate (PubChem CID 68975642) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is ethyl 1-benzoyl-3-bromoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzoyl-3-bromoindole-2-carboxylate
PubChem CID68975642
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Nameethyl 1-benzoyl-3-bromoindole-2-carboxylate
SMILESCCOC(=O)c1c(Br)c2ccccc2n1C(=O)c1ccccc1
InChIInChI=1S/C18H14BrNO3/c1-2-23-18(22)16-15(19)13-10-6-7-11-14(13)20(16)17(21)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyHYGRBZYTFKUMKK-UHFFFAOYSA-N
XLogP4.27
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 11371307
ethyl 3-amino-2-benzoylindole-1-carboxylate
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ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate
CID 100973545
ethyl 1-bromo-3-chloroindole-2-carboxylate
CID 90912569
ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
CID 158970570
CID 158970570
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
ethyl 1,3-dichloroindole-2-carboxylate
CID 67415286
ethyl 3-methoxy-1-methylindole-2-carboxylate
CID 12619890
(1-methylcarbazol-9-yl)-phenylmethanone
CID 71277217
diethyl pyrido[2,3-b]indole-3,9-dicarboxylate
CID 11723020
ethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate
CID 172740118

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzoyl-3-bromoindole-2-carboxylate?
The IUPAC name of ethyl 1-benzoyl-3-bromoindole-2-carboxylate (CID 68975642) is ethyl 1-benzoyl-3-bromoindole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzoyl-3-bromoindole-2-carboxylate?
The canonical SMILES for ethyl 1-benzoyl-3-bromoindole-2-carboxylate is CCOC(=O)c1c(Br)c2ccccc2n1C(=O)c1ccccc1.
What is the InChIKey of ethyl 1-benzoyl-3-bromoindole-2-carboxylate?
The InChIKey is HYGRBZYTFKUMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-2-23-18(22)16-15(19)13-10-6-7-11-14(13)20(16)17(21)12-8-4-3-5-9-12/h3-11H,2H2,1H3.
What are the key properties of ethyl 1-benzoyl-3-bromoindole-2-carboxylate?
ethyl 1-benzoyl-3-bromoindole-2-carboxylate has a molecular weight of 372.22 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzoyl-3-bromoindole-2-carboxylate is sourced from PubChem (CID 68975642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).